4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one

C13H16BrNOS — CID 19772140

IUPAC4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one
SMILESO=C(CCCc1ccc(Br)cc1)N1CCSC1
InChIInChI=1S/C13H16BrNOS/c14-12-6-4-11(5-7-12)2-1-3-13(16)15-8-9-17-10-15/h4-7H,1-3,8-10H2
InChIKeyPHTDVEGXBUBFRN-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.30
Rot. Bonds4

About 4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one

4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one (PubChem CID 19772140) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one
PubChem CID19772140
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one
SMILESO=C(CCCc1ccc(Br)cc1)N1CCSC1
InChIInChI=1S/C13H16BrNOS/c14-12-6-4-11(5-7-12)2-1-3-13(16)15-8-9-17-10-15/h4-7H,1-3,8-10H2
InChIKeyPHTDVEGXBUBFRN-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride
CID 19772109
4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
CID 19772115
3-pyridin-4-yl-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 123982868
(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124700041
(2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid
CID 124700538
5-(4-bromophenyl)-1-(4-cyclopentylpiperazin-1-yl)pentan-1-one
CID 55761211
5-(4-bromophenyl)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]pentan-1-one
CID 55761330
1-(1,3-thiazolidin-3-yl)heptan-1-one
CID 166888281
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one
CID 55975598
5-(4-amino-2-chlorophenyl)-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 19772118
4-(4-bromophenyl)-N-hydroxybutanamide
CID 139305557

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one?
The IUPAC name of 4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one (CID 19772140) is 4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one.
What is the SMILES notation for 4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one?
The canonical SMILES for 4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one is O=C(CCCc1ccc(Br)cc1)N1CCSC1.
What is the InChIKey of 4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one?
The InChIKey is PHTDVEGXBUBFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c14-12-6-4-11(5-7-12)2-1-3-13(16)15-8-9-17-10-15/h4-7H,1-3,8-10H2.
What are the key properties of 4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one?
4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one has a molecular weight of 314.25 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one is sourced from PubChem (CID 19772140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).